Material:

Fe3Co2N

ID:

MMD-440

Explore database:

Compounds with the same formula: Fe3Co2N (11 entries found)
Compounds with the same elements: Fe-Co-N (272 entries found)
Navigation:
Space group | Lattice parameters | Thermodynamic properties | Phase diagram | Magnetic properties | Atomic positions and site-specific magnetic data | Pair-wise magnetic data | Methods | References

Space group:

Crystal system

orthorhombic

Space group number

38

Hermann-Mauguin

Amm2

Hall

A 2 -2

Point group

mm2

Structure data:

Normalized formula

Fe3Co2N

The number of formula units per unit cell

4

The total number of atoms per unit cell

24

The number of inequivalent sites per unit cell

12

Structure search

AGA search

Lattice parameters:

a (Å)

3.7110

b (Å)

3.7390

c (Å)

18.3550

α (deg.)

90.000

β (deg.)

90.000

γ (deg.)

90.000

Volume (Å3)

254.683

Density (g/cm3)

7.809

Crystal structure visualization:

Thermodynamic properties:

DFT calculations (details)

Formation energy (vs. elemental phases)

-13.4 meV/atom

Formation energy above hull

76.4 meV/atom

Phase diagram:

Phase diagram
The convex hull is temporarily not available while we perform maintenance.

Related structures:

Compounds with the same formula: Fe3Co2N

11 entries found

Compounds with the same elements: Fe-Co-N

272 entries found

Binary compounds in Fe-Co system

11 entries found

Binary compounds in Fe-N system

38 entries found

Binary compounds in Co-N system

183 entries found

Magnetic properties:

DFT calculations (details)

Magnetic ordering

Ferromagnetic

Total magnetic moment

39.07 μB/cell

Averaged magnetic moment

1.63 μB/atom

Magnetic polarization, Js = μ0Ms

1.79 T (= 1424.4 emu/cm3)
LMTO-GF calculations (details)

Curie temperature, TC

DFT calculations (details)

Magnetic anisotropy constant, Ka-c

0.49 MJ/m3 (= 0.79 meV/cell)

Magnetic anisotropy constant, Kb-c

0.94 MJ/m3 (= 1.49 meV/cell)

Magnetic anisotropy constant, Kb-a

0.44 MJ/m3 (= 0.70 meV/cell)

Magnetic easy axis

c

Magnetic hardness parameter, κ

0.44

Atomic positions (fractional coordinates) and site-specific magnetic data:

index species w x y z m (μB) Esoc100 (meV) Esoc001 (meV)
1 N 2a 0.000000 0.000000 0.000000 0.01 . .
2 N 2a 0.000000 0.500000 0.500000 0.01 . .
3 N 2a 0.000000 0.000000 0.207460 0.01 . .
4 N 2a 0.000000 0.500000 0.707460 0.01 . .
5 Co 2a 0.000000 0.000000 0.897000 1.29 . .
6 Co 2a 0.000000 0.500000 0.397000 1.29 . .
7 Co 2b 0.500000 0.000000 0.206900 1.05 . .
8 Co 2b 0.500000 0.500000 0.706900 1.05 . .
9 Co 2b 0.500000 0.000000 0.808490 1.73 . .
10 Co 2b 0.500000 0.500000 0.308490 1.73 . .
11 Co 2b 0.500000 0.000000 0.399040 1.72 . .
12 Co 2b 0.500000 0.500000 0.899040 1.72 . .
13 Fe 2b 0.500000 0.000000 0.603290 2.69 . .
14 Fe 2b 0.500000 0.500000 0.103290 2.69 . .
15 Fe 2a 0.000000 0.000000 0.104720 2.06 . .
16 Fe 2a 0.000000 0.500000 0.604720 2.06 . .
17 Fe 2b 0.500000 0.000000 0.996950 1.89 . .
18 Fe 2b 0.500000 0.500000 0.496950 1.89 . .
19 Fe 2a 0.000000 0.000000 0.496260 1.93 . .
20 Fe 2a 0.000000 0.500000 0.996260 1.93 . .
21 Fe 2a 0.000000 0.000000 0.710910 1.91 . .
22 Fe 2a 0.000000 0.500000 0.210910 1.91 . .
23 Fe 2a 0.000000 0.000000 0.312290 2.17 . .
24 Fe 2a 0.000000 0.500000 0.812290 2.17 . .
w: site multiplicity (the number of equivalent positions) and Wyckoff letter (a label for site symmetry)
m: local magnetic moment
Esoc100 (001): Spin-orbit coupling energy for the magnetization oriented along the crystallographic a (c) axis
(Individual Esoc values are temporarily not available while we perform maintenance.)
Terms and conditions

Site-resolved magnetic moments:

Local magnetic moments

Pair-wise magnetic data:

site i site j distance (Å) Jij (meV)
1 N 2a 2 N 2a 9.37 .
1 N 2a 3 N 2a 3.81 .
1 N 2a 4 N 2a 5.69 .
1 N 2a 5 Co 2a 1.89 .
1 N 2a 6 Co 2a 7.52 .
1 N 2a 7 Co 2b 4.23 .
1 N 2a 8 Co 2b 5.99 .
1 N 2a 9 Co 2b 3.97 .
1 N 2a 10 Co 2b 6.24 .
1 N 2a 11 Co 2b 7.56 .
1 N 2a 12 Co 2b 3.22 .
1 N 2a 13 Fe 2b 7.51 .
1 N 2a 14 Fe 2b 3.25 .
1 N 2a 15 Fe 2a 1.92 .
1 N 2a 16 Fe 2a 7.49 .
1 N 2a 17 Fe 2b 1.86 .
1 N 2a 18 Fe 2b 9.49 .
1 N 2a 19 Fe 2a 9.11 .
1 N 2a 20 Fe 2a 1.87 .
1 N 2a 21 Fe 2a 5.31 .
1 N 2a 22 Fe 2a 4.30 .
1 N 2a 23 Fe 2a 5.73 .
1 N 2a 24 Fe 2a 3.92 .
2 N 2a 3 N 2a 5.69 .
2 N 2a 4 N 2a 3.81 .
2 N 2a 5 Co 2a 7.52 .
2 N 2a 6 Co 2a 1.89 .
2 N 2a 7 Co 2b 5.99 .
2 N 2a 8 Co 2b 4.23 .
2 N 2a 9 Co 2b 6.24 .
2 N 2a 10 Co 2b 3.97 .
2 N 2a 11 Co 2b 3.22 .
2 N 2a 12 Co 2b 7.56 .
2 N 2a 13 Fe 2b 3.25 .
2 N 2a 14 Fe 2b 7.51 .
2 N 2a 15 Fe 2a 7.49 .
2 N 2a 16 Fe 2a 1.92 .
2 N 2a 17 Fe 2b 9.49 .
2 N 2a 18 Fe 2b 1.86 .
2 N 2a 19 Fe 2a 1.87 .
2 N 2a 20 Fe 2a 9.11 .
2 N 2a 21 Fe 2a 4.30 .
2 N 2a 22 Fe 2a 5.31 .
2 N 2a 23 Fe 2a 3.92 .
2 N 2a 24 Fe 2a 5.73 .
3 N 2a 4 N 2a 9.37 .
3 N 2a 5 Co 2a 5.70 .
3 N 2a 6 Co 2a 3.95 .
3 N 2a 7 Co 2b 1.86 .
3 N 2a 8 Co 2b 9.54 .
3 N 2a 9 Co 2b 7.55 .
3 N 2a 10 Co 2b 3.22 .
3 N 2a 11 Co 2b 3.98 .
3 N 2a 12 Co 2b 6.24 .
3 N 2a 13 Fe 2b 7.50 .
3 N 2a 14 Fe 2b 3.25 .
3 N 2a 15 Fe 2a 1.89 .
3 N 2a 16 Fe 2a 7.53 .
3 N 2a 17 Fe 2b 4.29 .
3 N 2a 18 Fe 2b 5.93 .
3 N 2a 19 Fe 2a 5.30 .
3 N 2a 20 Fe 2a 4.30 .
3 N 2a 21 Fe 2a 9.11 .
3 N 2a 22 Fe 2a 1.87 .
3 N 2a 23 Fe 2a 1.92 .
3 N 2a 24 Fe 2a 7.49 .
4 N 2a 5 Co 2a 3.95 .
4 N 2a 6 Co 2a 5.70 .
4 N 2a 7 Co 2b 9.54 .
4 N 2a 8 Co 2b 1.86 .
4 N 2a 9 Co 2b 3.22 .
4 N 2a 10 Co 2b 7.55 .
4 N 2a 11 Co 2b 6.24 .
4 N 2a 12 Co 2b 3.98 .
4 N 2a 13 Fe 2b 3.25 .
4 N 2a 14 Fe 2b 7.50 .
4 N 2a 15 Fe 2a 7.53 .
4 N 2a 16 Fe 2a 1.89 .
4 N 2a 17 Fe 2b 5.93 .
4 N 2a 18 Fe 2b 4.29 .
4 N 2a 19 Fe 2a 4.30 .
4 N 2a 20 Fe 2a 5.30 .
4 N 2a 21 Fe 2a 1.87 .
4 N 2a 22 Fe 2a 9.11 .
4 N 2a 23 Fe 2a 7.49 .
4 N 2a 24 Fe 2a 1.92 .
5 Co 2a 6 Co 2a 9.37 .
5 Co 2a 7 Co 2b 5.98 .
5 Co 2a 8 Co 2b 4.37 .
5 Co 2a 9 Co 2b 2.47 .
5 Co 2a 10 Co 2b 8.00 .
5 Co 2a 11 Co 2b 9.33 .
5 Co 2a 12 Co 2b 2.63 .
5 Co 2a 13 Fe 2b 5.70 .
5 Co 2a 14 Fe 2b 4.61 .
5 Co 2a 15 Fe 2a 3.81 .
5 Co 2a 16 Fe 2a 5.68 .
5 Co 2a 17 Fe 2b 2.61 .
5 Co 2a 18 Fe 2b 7.80 .
5 Co 2a 19 Fe 2a 7.36 .
5 Co 2a 20 Fe 2a 2.61 .
5 Co 2a 21 Fe 2a 3.42 .
5 Co 2a 22 Fe 2a 6.06 .
5 Co 2a 23 Fe 2a 7.62 .
5 Co 2a 24 Fe 2a 2.43 .
6 Co 2a 7 Co 2b 4.37 .
6 Co 2a 8 Co 2b 5.98 .
6 Co 2a 9 Co 2b 8.00 .
6 Co 2a 10 Co 2b 2.47 .
6 Co 2a 11 Co 2b 2.63 .
6 Co 2a 12 Co 2b 9.33 .
6 Co 2a 13 Fe 2b 4.61 .
6 Co 2a 14 Fe 2b 5.70 .
6 Co 2a 15 Fe 2a 5.68 .
6 Co 2a 16 Fe 2a 3.81 .
6 Co 2a 17 Fe 2b 7.80 .
6 Co 2a 18 Fe 2b 2.61 .
6 Co 2a 19 Fe 2a 2.61 .
6 Co 2a 20 Fe 2a 7.36 .
6 Co 2a 21 Fe 2a 6.06 .
6 Co 2a 22 Fe 2a 3.42 .
6 Co 2a 23 Fe 2a 2.43 .
6 Co 2a 24 Fe 2a 7.62 .
7 Co 2b 8 Co 2b 9.37 .
7 Co 2b 9 Co 2b 7.31 .
7 Co 2b 10 Co 2b 2.64 .
7 Co 2b 11 Co 2b 3.53 .
7 Co 2b 12 Co 2b 5.95 .
7 Co 2b 13 Fe 2b 7.28 .
7 Co 2b 14 Fe 2b 2.67 .
7 Co 2b 15 Fe 2a 2.64 .
7 Co 2b 16 Fe 2a 7.76 .
7 Co 2b 17 Fe 2b 3.85 .
7 Co 2b 18 Fe 2b 5.64 .
7 Co 2b 19 Fe 2a 5.63 .
7 Co 2b 20 Fe 2a 4.68 .
7 Co 2b 21 Fe 2a 9.29 .
7 Co 2b 22 Fe 2a 2.64 .
7 Co 2b 23 Fe 2a 2.68 .
7 Co 2b 24 Fe 2a 7.71 .
8 Co 2b 9 Co 2b 2.64 .
8 Co 2b 10 Co 2b 7.31 .
8 Co 2b 11 Co 2b 5.95 .
8 Co 2b 12 Co 2b 3.53 .
8 Co 2b 13 Fe 2b 2.67 .
8 Co 2b 14 Fe 2b 7.28 .
8 Co 2b 15 Fe 2a 7.76 .
8 Co 2b 16 Fe 2a 2.64 .
8 Co 2b 17 Fe 2b 5.64 .
8 Co 2b 18 Fe 2b 3.85 .
8 Co 2b 19 Fe 2a 4.68 .
8 Co 2b 20 Fe 2a 5.63 .
8 Co 2b 21 Fe 2a 2.64 .
8 Co 2b 22 Fe 2a 9.29 .
8 Co 2b 23 Fe 2a 7.71 .
8 Co 2b 24 Fe 2a 2.68 .
9 Co 2b 10 Co 2b 9.37 .
9 Co 2b 11 Co 2b 7.52 .
9 Co 2b 12 Co 2b 2.50 .
9 Co 2b 13 Fe 2b 3.77 .
9 Co 2b 14 Fe 2b 5.72 .
9 Co 2b 15 Fe 2a 5.75 .
9 Co 2b 16 Fe 2a 4.57 .
9 Co 2b 17 Fe 2b 3.46 .
9 Co 2b 18 Fe 2b 6.02 .
9 Co 2b 19 Fe 2a 6.02 .
9 Co 2b 20 Fe 2a 4.34 .
9 Co 2b 21 Fe 2a 2.58 .
9 Co 2b 22 Fe 2a 7.84 .
9 Co 2b 23 Fe 2a 9.29 .
9 Co 2b 24 Fe 2a 2.63 .
10 Co 2b 11 Co 2b 2.50 .
10 Co 2b 12 Co 2b 7.52 .
10 Co 2b 13 Fe 2b 5.72 .
10 Co 2b 14 Fe 2b 3.77 .
10 Co 2b 15 Fe 2a 4.57 .
10 Co 2b 16 Fe 2a 5.75 .
10 Co 2b 17 Fe 2b 6.02 .
10 Co 2b 18 Fe 2b 3.46 .
10 Co 2b 19 Fe 2a 4.34 .
10 Co 2b 20 Fe 2a 6.02 .
10 Co 2b 21 Fe 2a 7.84 .
10 Co 2b 22 Fe 2a 2.58 .
10 Co 2b 23 Fe 2a 2.63 .
10 Co 2b 24 Fe 2a 9.29 .
11 Co 2b 12 Co 2b 9.37 .
11 Co 2b 13 Fe 2b 3.75 .
11 Co 2b 14 Fe 2b 5.74 .
11 Co 2b 15 Fe 2a 5.71 .
11 Co 2b 16 Fe 2a 4.60 .
11 Co 2b 17 Fe 2b 7.38 .
11 Co 2b 18 Fe 2b 2.59 .
11 Co 2b 19 Fe 2a 2.57 .
11 Co 2b 20 Fe 2a 7.85 .
11 Co 2b 21 Fe 2a 6.02 .
11 Co 2b 22 Fe 2a 4.34 .
11 Co 2b 23 Fe 2a 2.45 .
11 Co 2b 24 Fe 2a 8.03 .
12 Co 2b 13 Fe 2b 5.74 .
12 Co 2b 14 Fe 2b 3.75 .
12 Co 2b 15 Fe 2a 4.60 .
12 Co 2b 16 Fe 2a 5.71 .
12 Co 2b 17 Fe 2b 2.59 .
12 Co 2b 18 Fe 2b 7.38 .
12 Co 2b 19 Fe 2a 7.85 .
12 Co 2b 20 Fe 2a 2.57 .
12 Co 2b 21 Fe 2a 4.34 .
12 Co 2b 22 Fe 2a 6.02 .
12 Co 2b 23 Fe 2a 8.03 .
12 Co 2b 24 Fe 2a 2.45 .
13 Fe 2b 14 Fe 2b 9.37 .
13 Fe 2b 15 Fe 2a 9.34 .
13 Fe 2b 16 Fe 2a 2.63 .
13 Fe 2b 17 Fe 2b 7.23 .
13 Fe 2b 18 Fe 2b 2.70 .
13 Fe 2b 19 Fe 2a 2.70 .
13 Fe 2b 20 Fe 2a 7.68 .
13 Fe 2b 21 Fe 2a 2.71 .
13 Fe 2b 22 Fe 2a 7.67 .
13 Fe 2b 23 Fe 2a 5.65 .
13 Fe 2b 24 Fe 2a 4.65 .
14 Fe 2b 15 Fe 2a 2.63 .
14 Fe 2b 16 Fe 2a 9.34 .
14 Fe 2b 17 Fe 2b 2.70 .
14 Fe 2b 18 Fe 2b 7.23 .
14 Fe 2b 19 Fe 2a 7.68 .
14 Fe 2b 20 Fe 2a 2.70 .
14 Fe 2b 21 Fe 2a 7.67 .
14 Fe 2b 22 Fe 2a 2.71 .
14 Fe 2b 23 Fe 2a 4.65 .
14 Fe 2b 24 Fe 2a 5.65 .
15 Fe 2a 16 Fe 2a 9.37 .
15 Fe 2a 17 Fe 2b 2.71 .
15 Fe 2a 18 Fe 2b 7.67 .
15 Fe 2a 19 Fe 2a 7.19 .
15 Fe 2a 20 Fe 2a 2.73 .
15 Fe 2a 21 Fe 2a 7.23 .
15 Fe 2a 22 Fe 2a 2.70 .
15 Fe 2a 23 Fe 2a 3.81 .
15 Fe 2a 24 Fe 2a 5.68 .
16 Fe 2a 17 Fe 2b 7.67 .
16 Fe 2a 18 Fe 2b 2.71 .
16 Fe 2a 19 Fe 2a 2.73 .
16 Fe 2a 20 Fe 2a 7.19 .
16 Fe 2a 21 Fe 2a 2.70 .
16 Fe 2a 22 Fe 2a 7.23 .
16 Fe 2a 23 Fe 2a 5.68 .
16 Fe 2a 24 Fe 2a 3.81 .
17 Fe 2b 18 Fe 2b 9.37 .
17 Fe 2b 19 Fe 2a 9.35 .
17 Fe 2b 20 Fe 2a 2.63 .
17 Fe 2b 21 Fe 2a 5.57 .
17 Fe 2b 22 Fe 2a 4.73 .
17 Fe 2b 23 Fe 2a 6.08 .
17 Fe 2b 24 Fe 2a 4.29 .
18 Fe 2b 19 Fe 2a 2.63 .
18 Fe 2b 20 Fe 2a 9.35 .
18 Fe 2b 21 Fe 2a 4.73 .
18 Fe 2b 22 Fe 2a 5.57 .
18 Fe 2b 23 Fe 2a 4.29 .
18 Fe 2b 24 Fe 2a 6.08 .
19 Fe 2a 20 Fe 2a 9.37 .
19 Fe 2a 21 Fe 2a 3.94 .
19 Fe 2a 22 Fe 2a 5.56 .
19 Fe 2a 23 Fe 2a 3.38 .
19 Fe 2a 24 Fe 2a 6.09 .
20 Fe 2a 21 Fe 2a 5.56 .
20 Fe 2a 22 Fe 2a 3.94 .
20 Fe 2a 23 Fe 2a 6.09 .
20 Fe 2a 24 Fe 2a 3.38 .
21 Fe 2a 22 Fe 2a 9.37 .
21 Fe 2a 23 Fe 2a 7.32 .
21 Fe 2a 24 Fe 2a 2.64 .
22 Fe 2a 23 Fe 2a 2.64 .
22 Fe 2a 24 Fe 2a 7.32 .
23 Fe 2a 24 Fe 2a 9.37 .
Jij: magnetic exchange parameter between site i and j (Individual Jij values are temporarily not available while we perform maintenance.)
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Terms and conditions

Pair-resolved magnetic exchange parameters:

Exchange coupling parameters

Individual exchange parameters:

Exchange coupling parameters

Methods:

DFT calculations

  • exchange-correlation energy functional: GGA-PBE
  • pseudopotential type: PAW
  • cutoff energy: 65.0 Ry
  • k-point grid: (kx, ky, kz) = (16, 16, 4) for magnetic anisotropy calculations
  • package: QE (v6.3)

LMTO-GF calculations

  • k-point grid: (kx, ky, kz) =
  • energy mesh: 41 points on an elliptical contour
  • package: Questaal (v7)

References:

References

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